1-(3-amino-4-fluorobutyl)-1-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3,3-dimethylurea

C28H37F2N5O — CID 67403282

IUPAC1-(3-amino-4-fluorobutyl)-1-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3,3-dimethylurea
SMILESCN(C)C(=O)N(CCC(N)CF)[C@@H](c1nc(-c2cccc(F)c2)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C28H37F2N5O/c1-28(2,3)25(35(27(36)33(4)5)15-14-23(31)17-29)26-32-24(21-12-9-13-22(30)16-21)19-34(26)18-20-10-7-6-8-11-20/h6-13,16,19,23,25H,14-15,17-18,31H2,1-5H3/t23?,25-/m0/s1
InChIKeyYDWMSPNAYUQWDL-YNMFNDETSA-N
MW497.63 g/mol
LogP5.50
Rot. Bonds9

About 1-(3-amino-4-fluorobutyl)-1-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3,3-dimethylurea

1-(3-amino-4-fluorobutyl)-1-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3,3-dimethylurea (PubChem CID 67403282) has the molecular formula C28H37F2N5O and a molecular weight of 497.63 g/mol. Its IUPAC name is 1-(3-amino-4-fluorobutyl)-1-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3,3-dimethylurea.

Molecular Properties

Compound Name1-(3-amino-4-fluorobutyl)-1-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3,3-dimethylurea
PubChem CID67403282
Molecular FormulaC28H37F2N5O
Molecular Weight497.63 g/mol
Exact Mass497.30
IUPAC Name1-(3-amino-4-fluorobutyl)-1-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3,3-dimethylurea
SMILESCN(C)C(=O)N(CCC(N)CF)[C@@H](c1nc(-c2cccc(F)c2)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C28H37F2N5O/c1-28(2,3)25(35(27(36)33(4)5)15-14-23(31)17-29)26-32-24(21-12-9-13-22(30)16-21)19-34(26)18-20-10-7-6-8-11-20/h6-13,16,19,23,25H,14-15,17-18,31H2,1-5H3/t23?,25-/m0/s1
InChIKeyYDWMSPNAYUQWDL-YNMFNDETSA-N
XLogP5.50
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-amino-4-fluorobutyl)-1-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3,3-dimethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-fluorobutyl)-1-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3,3-dimethylurea?
The IUPAC name of 1-(3-amino-4-fluorobutyl)-1-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3,3-dimethylurea (CID 67403282) is 1-(3-amino-4-fluorobutyl)-1-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3,3-dimethylurea.
What is the SMILES notation for 1-(3-amino-4-fluorobutyl)-1-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3,3-dimethylurea?
The canonical SMILES for 1-(3-amino-4-fluorobutyl)-1-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3,3-dimethylurea is CN(C)C(=O)N(CCC(N)CF)[C@@H](c1nc(-c2cccc(F)c2)cn1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of 1-(3-amino-4-fluorobutyl)-1-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3,3-dimethylurea?
The InChIKey is YDWMSPNAYUQWDL-YNMFNDETSA-N. The full InChI is InChI=1S/C28H37F2N5O/c1-28(2,3)25(35(27(36)33(4)5)15-14-23(31)17-29)26-32-24(21-12-9-13-22(30)16-21)19-34(26)18-20-10-7-6-8-11-20/h6-13,16,19,23,25H,14-15,17-18,31H2,1-5H3/t23?,25-/m0/s1.
What are the key properties of 1-(3-amino-4-fluorobutyl)-1-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3,3-dimethylurea?
1-(3-amino-4-fluorobutyl)-1-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3,3-dimethylurea has a molecular weight of 497.63 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-fluorobutyl)-1-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3,3-dimethylurea is sourced from PubChem (CID 67403282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).